REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYADSSRNA VLTNGGRTLR AECRNADGNW VTSELDLDTI IGNNDGHFQW DATA SEQUENCE GGQNFTETAE DIRFHPKEGA AEQPILRARL RDCNGEFHDR DVNLNRIQNV DATA SEQUENCE NGRLVFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 S N 2.732 118.383 115.700 -0.082 0.000 2.732 2 S HA 0.534 5.016 4.470 0.019 0.000 0.293 2 S C 0.595 175.119 174.600 -0.126 0.000 1.159 2 S CA -0.163 57.984 58.200 -0.089 0.000 0.847 2 S CB 0.801 63.925 63.200 -0.128 0.000 1.169 2 S HN 0.988 nan 8.310 nan 0.000 0.501 3 Y N 0.056 120.378 120.300 0.038 0.000 2.173 3 Y HA -0.096 4.465 4.550 0.018 0.000 0.282 3 Y C 2.270 178.219 175.900 0.081 0.000 1.192 3 Y CA 1.562 59.695 58.100 0.055 0.000 1.176 3 Y CB -1.397 37.105 38.460 0.069 0.000 0.969 3 Y HN 0.734 nan 8.280 nan 0.000 0.519 4 A N 0.972 123.089 122.820 -1.172 0.000 1.978 4 A HA -0.212 4.119 4.320 0.019 0.000 0.220 4 A C 1.829 179.297 177.584 -0.193 0.000 1.170 4 A CA 1.830 53.449 52.037 -0.698 0.000 0.636 4 A CB -0.866 17.734 19.000 -0.667 0.000 0.810 4 A HN 0.632 nan 8.150 nan 0.000 0.448 5 D N -0.065 120.244 120.400 -0.151 0.000 2.309 5 D HA -0.075 4.576 4.640 0.019 0.000 0.212 5 D C 1.268 177.578 176.300 0.017 0.000 0.968 5 D CA 1.536 55.508 54.000 -0.047 0.000 0.882 5 D CB -0.086 40.686 40.800 -0.047 0.000 0.918 5 D HN 0.610 nan 8.370 nan 0.000 0.503 6 S N -1.432 114.293 115.700 0.042 0.000 3.021 6 S HA 0.388 4.869 4.470 0.019 0.000 0.252 6 S C 0.068 174.766 174.600 0.163 0.000 0.996 6 S CA -0.632 57.605 58.200 0.062 0.000 1.084 6 S CB 0.645 63.835 63.200 -0.017 0.000 1.021 6 S HN -0.136 nan 8.310 nan 0.000 0.566 7 S N 1.530 117.412 115.700 0.303 0.000 2.651 7 S HA 0.846 5.327 4.470 0.019 0.000 0.279 7 S C -0.924 173.925 174.600 0.415 0.000 1.148 7 S CA -1.142 57.333 58.200 0.458 0.000 0.837 7 S CB 2.049 65.538 63.200 0.481 0.000 1.138 7 S HN 0.754 nan 8.310 nan 0.000 0.478 8 R N -0.033 120.671 120.500 0.340 0.000 2.734 8 R HA 0.581 4.933 4.340 0.019 0.000 0.271 8 R C -1.466 174.901 176.300 0.112 0.000 1.021 8 R CA -0.783 55.394 56.100 0.128 0.000 0.893 8 R CB 0.269 30.487 30.300 -0.137 0.000 1.244 8 R HN 0.532 nan 8.270 nan 0.000 0.464 9 N N -1.298 117.442 118.700 0.066 0.000 2.754 9 N HA -0.173 4.579 4.740 0.019 0.000 0.248 9 N C -0.918 174.676 175.510 0.141 0.000 1.093 9 N CA 1.127 54.217 53.050 0.065 0.000 0.699 9 N CB -1.347 37.150 38.487 0.017 0.000 1.016 9 N HN 0.809 nan 8.380 nan 0.000 0.552 10 A N -0.236 122.719 122.820 0.225 0.000 2.409 10 A HA 0.596 4.927 4.320 0.019 0.000 0.262 10 A C 0.808 178.637 177.584 0.408 0.000 1.113 10 A CA 0.138 52.378 52.037 0.339 0.000 0.790 10 A CB 0.687 20.020 19.000 0.555 0.000 1.046 10 A HN 0.608 nan 8.150 nan 0.000 0.496 11 V N 0.643 120.755 119.914 0.331 0.000 3.159 11 V HA 0.688 4.819 4.120 0.019 0.000 0.308 11 V C -0.487 175.711 176.094 0.173 0.000 1.190 11 V CA -1.094 61.410 62.300 0.341 0.000 1.037 11 V CB 1.472 33.403 31.823 0.180 0.000 1.060 11 V HN 0.718 nan 8.190 nan 0.000 0.437 12 L N 2.387 123.702 121.223 0.153 0.000 2.325 12 L HA 0.788 5.140 4.340 0.019 0.000 0.279 12 L C 0.608 177.501 176.870 0.037 0.000 1.054 12 L CA -0.018 54.825 54.840 0.005 0.000 0.804 12 L CB 1.758 43.816 42.059 -0.002 0.000 1.200 12 L HN 1.105 nan 8.230 nan 0.000 0.436 13 T N -1.774 112.784 114.554 0.007 0.000 2.773 13 T HA 0.362 4.724 4.350 0.019 0.000 0.278 13 T C 0.121 174.819 174.700 -0.004 0.000 1.011 13 T CA -0.823 61.283 62.100 0.011 0.000 1.014 13 T CB 1.271 70.145 68.868 0.010 0.000 1.293 13 T HN 0.693 nan 8.240 nan 0.000 0.554 14 N N 0.171 118.868 118.700 -0.005 0.000 2.740 14 N HA -0.118 4.634 4.740 0.019 0.000 0.248 14 N C 0.766 176.260 175.510 -0.026 0.000 1.062 14 N CA 0.712 53.752 53.050 -0.017 0.000 0.704 14 N CB -1.550 36.922 38.487 -0.024 0.000 0.968 14 N HN 1.571 nan 8.380 nan 0.000 0.547 15 G N -1.590 107.201 108.800 -0.015 0.000 2.179 15 G HA2 -0.001 3.971 3.960 0.019 0.000 0.257 15 G HA3 -0.001 3.971 3.960 0.019 0.000 0.257 15 G C 0.985 175.871 174.900 -0.023 0.000 1.010 15 G CA 0.818 45.907 45.100 -0.020 0.000 0.736 15 G HN 1.637 nan 8.290 nan 0.000 0.513 16 G N -1.170 107.628 108.800 -0.004 0.000 2.159 16 G HA2 -0.254 3.718 3.960 0.019 0.000 0.227 16 G HA3 -0.254 3.718 3.960 0.019 0.000 0.227 16 G C 0.915 175.830 174.900 0.025 0.000 0.986 16 G CA 1.116 46.233 45.100 0.029 0.000 0.651 16 G HN 1.135 nan 8.290 nan 0.000 0.523 17 R N 0.024 120.499 120.500 -0.041 0.000 2.210 17 R HA 0.167 4.518 4.340 0.019 0.000 0.203 17 R C 0.046 176.346 176.300 -0.000 0.000 1.010 17 R CA 1.480 57.547 56.100 -0.054 0.000 1.008 17 R CB 0.194 30.434 30.300 -0.099 0.000 0.923 17 R HN 0.310 nan 8.270 nan 0.000 0.469 18 T N 1.457 115.997 114.554 -0.023 0.000 2.815 18 T HA 0.259 4.620 4.350 0.019 0.000 0.289 18 T C -1.226 173.423 174.700 -0.084 0.000 1.000 18 T CA -0.575 61.500 62.100 -0.041 0.000 0.958 18 T CB 1.674 70.525 68.868 -0.029 0.000 0.944 18 T HN 0.002 nan 8.240 nan 0.000 0.442 19 L N 4.352 125.496 121.223 -0.131 0.000 2.313 19 L HA 0.556 4.907 4.340 0.019 0.000 0.282 19 L C 0.224 177.015 176.870 -0.132 0.000 1.092 19 L CA 0.029 54.742 54.840 -0.212 0.000 0.831 19 L CB 0.267 42.127 42.059 -0.332 0.000 1.159 19 L HN 0.548 nan 8.230 nan 0.000 0.442 20 R N 4.633 125.086 120.500 -0.079 0.000 2.513 20 R HA 0.868 5.220 4.340 0.019 0.000 0.301 20 R C -1.596 174.720 176.300 0.027 0.000 0.968 20 R CA -0.238 55.852 56.100 -0.018 0.000 0.872 20 R CB 1.483 31.789 30.300 0.011 0.000 1.177 20 R HN 0.839 nan 8.270 nan 0.000 0.444 21 A N 3.291 126.138 122.820 0.045 0.000 2.583 21 A HA 0.482 4.814 4.320 0.019 0.000 0.289 21 A C -1.515 176.151 177.584 0.137 0.000 1.151 21 A CA -0.832 51.273 52.037 0.113 0.000 0.695 21 A CB 1.738 20.821 19.000 0.137 0.000 1.290 21 A HN 0.748 nan 8.150 nan 0.000 0.419 22 E N -0.038 120.281 120.200 0.198 0.000 2.133 22 E HA 0.474 4.835 4.350 0.019 0.000 0.274 22 E C -1.417 175.440 176.600 0.428 0.000 0.930 22 E CA -0.376 56.190 56.400 0.276 0.000 0.770 22 E CB 1.527 31.380 29.700 0.255 0.000 1.104 22 E HN 0.556 nan 8.360 nan 0.000 0.403 23 C N 2.986 122.476 119.300 0.315 0.000 2.351 23 C HA 0.361 4.832 4.460 0.019 0.000 0.326 23 C C 0.510 175.502 174.990 0.003 0.000 1.272 23 C CA -0.756 58.381 59.018 0.199 0.000 1.650 23 C CB 0.557 28.365 27.740 0.114 0.000 2.257 23 C HN 0.715 nan 8.230 nan 0.000 0.505 24 R N 3.013 123.304 120.500 -0.347 0.000 2.449 24 R HA 0.129 4.480 4.340 0.019 0.000 0.296 24 R C 0.385 176.483 176.300 -0.338 0.000 1.047 24 R CA 0.231 55.884 56.100 -0.746 0.000 1.018 24 R CB 0.381 30.085 30.300 -0.993 0.000 0.962 24 R HN 0.902 nan 8.270 nan 0.000 0.428 25 N N 2.933 121.471 118.700 -0.271 0.000 2.448 25 N HA 0.130 4.882 4.740 0.019 0.000 0.274 25 N C 0.801 176.225 175.510 -0.143 0.000 1.239 25 N CA 0.044 53.004 53.050 -0.149 0.000 0.982 25 N CB 0.326 38.759 38.487 -0.089 0.000 1.199 25 N HN 0.412 nan 8.380 nan 0.000 0.576 26 A N 0.028 122.793 122.820 -0.092 0.000 1.909 26 A HA -0.278 4.053 4.320 0.019 0.000 0.221 26 A C 1.237 178.772 177.584 -0.081 0.000 1.223 26 A CA 2.283 54.275 52.037 -0.075 0.000 0.658 26 A CB -1.094 17.875 19.000 -0.050 0.000 0.831 26 A HN 0.814 nan 8.150 nan 0.000 0.462 27 D N -1.401 118.952 120.400 -0.078 0.000 2.363 27 D HA 0.248 4.899 4.640 0.019 0.000 0.226 27 D C 1.301 177.542 176.300 -0.100 0.000 1.020 27 D CA 1.057 55.014 54.000 -0.071 0.000 0.892 27 D CB -0.268 40.503 40.800 -0.047 0.000 0.900 27 D HN 0.823 nan 8.370 nan 0.000 0.531 28 G N 1.165 109.865 108.800 -0.167 0.000 2.136 28 G HA2 -0.279 3.692 3.960 0.019 0.000 0.242 28 G HA3 -0.279 3.692 3.960 0.019 0.000 0.242 28 G C -0.001 174.721 174.900 -0.297 0.000 0.989 28 G CA -0.244 44.705 45.100 -0.253 0.000 0.682 28 G HN 0.326 nan 8.290 nan 0.000 0.522 29 N N -0.851 117.719 118.700 -0.216 0.000 2.493 29 N HA 0.583 5.334 4.740 0.019 0.000 0.275 29 N C -0.441 174.933 175.510 -0.228 0.000 1.186 29 N CA -0.081 52.889 53.050 -0.134 0.000 0.978 29 N CB 0.479 38.954 38.487 -0.020 0.000 1.184 29 N HN 0.336 nan 8.380 nan 0.000 0.487 30 W N 1.586 122.899 121.300 0.022 0.000 2.294 30 W HA 0.461 5.131 4.660 0.017 0.000 0.314 30 W C -0.567 175.968 176.519 0.026 0.000 1.044 30 W CA -0.714 56.647 57.345 0.028 0.000 1.284 30 W CB 0.683 30.160 29.460 0.029 0.000 1.231 30 W HN 0.127 nan 8.180 nan 0.000 0.419 31 V N 0.255 120.297 119.914 0.212 0.000 2.864 31 V HA 0.667 4.798 4.120 0.019 0.000 0.314 31 V C 0.031 176.205 176.094 0.133 0.000 1.073 31 V CA -0.958 61.423 62.300 0.135 0.000 0.956 31 V CB 1.359 33.224 31.823 0.070 0.000 1.023 31 V HN 0.314 nan 8.190 nan 0.000 0.435 32 T N 3.079 117.692 114.554 0.098 0.000 2.884 32 T HA 0.498 4.860 4.350 0.019 0.000 0.298 32 T C 0.019 174.758 174.700 0.064 0.000 0.998 32 T CA 0.256 62.406 62.100 0.084 0.000 1.124 32 T CB 1.028 69.933 68.868 0.062 0.000 0.931 32 T HN 1.034 nan 8.240 nan 0.000 0.531 33 S N 1.916 117.650 115.700 0.057 0.000 2.549 33 S HA 0.519 5.001 4.470 0.019 0.000 0.280 33 S C -1.401 173.204 174.600 0.009 0.000 1.109 33 S CA -0.787 57.432 58.200 0.032 0.000 0.905 33 S CB 1.274 64.494 63.200 0.033 0.000 1.081 33 S HN 0.711 nan 8.310 nan 0.000 0.477 34 E N 1.373 121.571 120.200 -0.003 0.000 2.317 34 E HA 0.566 4.928 4.350 0.019 0.000 0.270 34 E C -1.798 174.786 176.600 -0.027 0.000 0.885 34 E CA -0.827 55.561 56.400 -0.021 0.000 0.760 34 E CB 2.293 31.988 29.700 -0.009 0.000 1.227 34 E HN 0.379 nan 8.360 nan 0.000 0.434 35 L N 2.647 123.841 121.223 -0.048 0.000 2.439 35 L HA 0.331 4.683 4.340 0.019 0.000 0.270 35 L C -1.244 175.608 176.870 -0.031 0.000 0.972 35 L CA -0.593 54.227 54.840 -0.034 0.000 0.836 35 L CB 1.651 43.682 42.059 -0.047 0.000 1.255 35 L HN 0.372 nan 8.230 nan 0.000 0.404 36 D N 4.502 124.896 120.400 -0.011 0.000 2.342 36 D HA 0.116 4.767 4.640 0.019 0.000 0.260 36 D C 1.116 177.422 176.300 0.010 0.000 1.278 36 D CA 0.230 54.227 54.000 -0.005 0.000 0.910 36 D CB 0.668 41.466 40.800 -0.003 0.000 1.079 36 D HN 0.673 nan 8.370 nan 0.000 0.496 37 L N 2.687 123.931 121.223 0.034 0.000 2.141 37 L HA -0.112 4.239 4.340 0.019 0.000 0.209 37 L C 1.545 178.515 176.870 0.166 0.000 1.094 37 L CA 0.635 55.523 54.840 0.081 0.000 0.763 37 L CB -0.135 42.017 42.059 0.154 0.000 0.908 37 L HN 0.328 nan 8.230 nan 0.000 0.437 38 D N -0.332 120.152 120.400 0.139 0.000 2.351 38 D HA -0.137 4.514 4.640 0.019 0.000 0.216 38 D C 2.095 178.420 176.300 0.040 0.000 0.968 38 D CA 1.548 55.598 54.000 0.083 0.000 0.899 38 D CB 0.050 40.823 40.800 -0.045 0.000 0.907 38 D HN 0.415 nan 8.370 nan 0.000 0.514 39 T N -2.258 112.306 114.554 0.017 0.000 3.081 39 T HA 0.042 4.403 4.350 0.019 0.000 0.255 39 T C 1.755 176.428 174.700 -0.044 0.000 1.113 39 T CA 0.144 62.242 62.100 -0.002 0.000 1.082 39 T CB -0.147 68.725 68.868 0.007 0.000 0.939 39 T HN 0.366 nan 8.240 nan 0.000 0.506 40 I N -2.775 117.739 120.570 -0.093 0.000 4.557 40 I HA 0.560 4.742 4.170 0.019 0.000 0.333 40 I C -0.283 175.669 176.117 -0.273 0.000 1.332 40 I CA -0.675 60.457 61.300 -0.279 0.000 1.240 40 I CB 0.614 38.318 38.000 -0.495 0.000 1.312 40 I HN 0.000 nan 8.210 nan 0.000 0.457 41 I N 2.234 122.703 120.570 -0.170 0.000 2.478 41 I HA 0.645 4.826 4.170 0.019 0.000 0.287 41 I C 0.162 176.287 176.117 0.014 0.000 1.042 41 I CA -0.704 60.435 61.300 -0.268 0.000 1.067 41 I CB 1.836 39.472 38.000 -0.608 0.000 1.233 41 I HN 0.118 nan 8.210 nan 0.000 0.431 42 G N 3.250 112.051 108.800 0.002 0.000 2.601 42 G HA2 0.308 4.279 3.960 0.019 0.000 0.317 42 G HA3 0.308 4.279 3.960 0.019 0.000 0.317 42 G C -0.995 173.955 174.900 0.084 0.000 1.246 42 G CA -0.457 44.691 45.100 0.079 0.000 1.012 42 G HN 0.540 nan 8.290 nan 0.000 0.494 43 N N 0.281 119.014 118.700 0.055 0.000 2.501 43 N HA 0.133 4.884 4.740 0.019 0.000 0.245 43 N C -1.015 174.481 175.510 -0.023 0.000 0.974 43 N CA -0.649 52.389 53.050 -0.019 0.000 0.941 43 N CB 1.002 39.462 38.487 -0.046 0.000 1.122 43 N HN 0.310 nan 8.380 nan 0.000 0.507 44 N N 3.069 121.766 118.700 -0.006 0.000 2.589 44 N HA 0.140 4.891 4.740 0.019 0.000 0.232 44 N C -0.846 174.689 175.510 0.042 0.000 1.015 44 N CA -0.077 52.984 53.050 0.019 0.000 0.931 44 N CB 0.115 38.623 38.487 0.035 0.000 1.150 44 N HN 0.601 nan 8.380 nan 0.000 0.512 45 D N 3.336 123.739 120.400 0.006 0.000 2.689 45 D HA -0.185 4.466 4.640 0.019 0.000 0.237 45 D C 0.763 177.061 176.300 -0.004 0.000 1.148 45 D CA 1.919 55.925 54.000 0.010 0.000 0.656 45 D CB -1.262 39.563 40.800 0.042 0.000 1.050 45 D HN 0.942 nan 8.370 nan 0.000 0.426 46 G N -0.124 108.607 108.800 -0.115 0.000 2.136 46 G HA2 -0.278 3.694 3.960 0.019 0.000 0.242 46 G HA3 -0.278 3.694 3.960 0.019 0.000 0.242 46 G C 0.091 174.682 174.900 -0.515 0.000 0.989 46 G CA 0.395 45.338 45.100 -0.262 0.000 0.682 46 G HN 0.705 nan 8.290 nan 0.000 0.522 47 H N -1.218 117.741 119.070 -0.185 0.000 2.637 47 H HA 0.505 5.064 4.556 0.005 0.000 0.363 47 H C -0.171 175.038 175.328 -0.198 0.000 1.131 47 H CA -0.970 54.970 56.048 -0.181 0.000 1.183 47 H CB 1.175 30.886 29.762 -0.084 0.000 1.637 47 H HN 0.017 nan 8.280 nan 0.000 0.531 48 F N 1.494 121.426 119.950 -0.031 0.000 2.572 48 F HA 0.058 4.569 4.527 -0.027 0.000 0.370 48 F C 0.833 176.520 175.800 -0.188 0.000 1.103 48 F CA 0.294 58.177 58.000 -0.196 0.000 1.286 48 F CB 0.516 39.315 39.000 -0.335 0.000 1.105 48 F HN 0.375 nan 8.300 nan 0.000 0.583 49 Q N 3.803 123.583 119.800 -0.032 0.000 2.303 49 Q HA 0.284 4.635 4.340 0.019 0.000 0.267 49 Q C -1.639 174.303 176.000 -0.097 0.000 1.011 49 Q CA -0.536 55.252 55.803 -0.026 0.000 0.740 49 Q CB 0.629 29.384 28.738 0.028 0.000 1.250 49 Q HN 0.545 nan 8.270 nan 0.000 0.458 50 W N 3.167 124.491 121.300 0.040 0.000 2.181 50 W HA 0.393 5.080 4.660 0.045 0.000 0.335 50 W C 1.568 178.098 176.519 0.018 0.000 1.310 50 W CA 1.057 58.400 57.345 -0.005 0.000 1.226 50 W CB 1.043 30.592 29.460 0.147 0.000 1.155 50 W HN 0.959 nan 8.180 nan 0.000 0.565 51 G N 1.592 110.482 108.800 0.150 0.000 2.184 51 G HA2 -0.241 3.731 3.960 0.019 0.000 0.264 51 G HA3 -0.241 3.731 3.960 0.019 0.000 0.264 51 G C 0.459 175.397 174.900 0.065 0.000 0.975 51 G CA -0.140 45.043 45.100 0.139 0.000 0.642 51 G HN 0.985 nan 8.290 nan 0.000 0.536 52 G N -0.749 108.065 108.800 0.023 0.000 2.508 52 G HA2 0.687 4.658 3.960 0.019 0.000 0.278 52 G HA3 0.687 4.658 3.960 0.019 0.000 0.278 52 G C -0.020 174.883 174.900 0.005 0.000 1.389 52 G CA 0.441 45.553 45.100 0.019 0.000 1.050 52 G HN 1.270 nan 8.290 nan 0.000 0.522 53 Q N -2.567 117.250 119.800 0.027 0.000 2.418 53 Q HA 0.400 4.751 4.340 0.019 0.000 0.282 53 Q C -0.544 175.484 176.000 0.048 0.000 1.044 53 Q CA -0.760 55.062 55.803 0.032 0.000 0.813 53 Q CB 1.163 29.910 28.738 0.016 0.000 1.428 53 Q HN 0.722 nan 8.270 nan 0.000 0.402 54 N N 0.028 118.752 118.700 0.039 0.000 2.776 54 N HA -0.240 4.511 4.740 0.019 0.000 0.250 54 N C 0.198 175.680 175.510 -0.047 0.000 1.112 54 N CA 0.703 53.734 53.050 -0.032 0.000 0.733 54 N CB -1.445 37.021 38.487 -0.034 0.000 1.097 54 N HN 0.710 nan 8.380 nan 0.000 0.558 55 F N 0.425 120.355 119.950 -0.032 0.000 2.236 55 F HA -0.193 4.316 4.527 -0.030 0.000 0.302 55 F C 2.317 178.113 175.800 -0.007 0.000 1.073 55 F CA 1.488 59.477 58.000 -0.019 0.000 1.336 55 F CB -0.913 38.114 39.000 0.045 0.000 1.040 55 F HN 0.177 nan 8.300 nan 0.000 0.507 56 T N -2.421 111.549 114.554 -0.974 0.000 3.088 56 T HA -0.062 4.300 4.350 0.019 0.000 0.259 56 T C 1.665 176.185 174.700 -0.301 0.000 1.122 56 T CA 0.700 62.351 62.100 -0.749 0.000 1.095 56 T CB -0.581 67.874 68.868 -0.689 0.000 0.930 56 T HN 0.677 nan 8.240 nan 0.000 0.508 57 E N 2.092 122.164 120.200 -0.214 0.000 2.086 57 E HA -0.256 4.106 4.350 0.019 0.000 0.205 57 E C 1.635 178.199 176.600 -0.060 0.000 1.027 57 E CA 2.102 58.433 56.400 -0.114 0.000 0.830 57 E CB -0.265 29.388 29.700 -0.079 0.000 0.751 57 E HN 0.764 nan 8.360 nan 0.000 0.456 58 T N -2.599 111.943 114.554 -0.020 0.000 3.145 58 T HA 0.588 4.949 4.350 0.019 0.000 0.281 58 T C 0.181 174.981 174.700 0.166 0.000 1.003 58 T CA -0.006 62.137 62.100 0.072 0.000 0.901 58 T CB 0.737 69.673 68.868 0.113 0.000 1.112 58 T HN 0.330 nan 8.240 nan 0.000 0.535 59 A N 1.300 124.166 122.820 0.076 0.000 2.466 59 A HA 0.543 4.875 4.320 0.019 0.000 0.238 59 A C 0.132 177.778 177.584 0.103 0.000 1.074 59 A CA -0.196 51.925 52.037 0.141 0.000 0.774 59 A CB 0.212 19.266 19.000 0.091 0.000 1.015 59 A HN 0.627 nan 8.150 nan 0.000 0.498 60 E N -0.350 119.909 120.200 0.098 0.000 2.336 60 E HA 0.380 4.741 4.350 0.019 0.000 0.267 60 E C -1.098 175.512 176.600 0.017 0.000 0.906 60 E CA -0.777 55.609 56.400 -0.024 0.000 0.781 60 E CB 1.489 31.056 29.700 -0.222 0.000 1.261 60 E HN 0.703 nan 8.360 nan 0.000 0.436 61 D N 1.373 121.773 120.400 -0.001 0.000 2.689 61 D HA -0.193 4.459 4.640 0.019 0.000 0.237 61 D C -0.898 175.447 176.300 0.075 0.000 1.148 61 D CA 0.514 54.530 54.000 0.027 0.000 0.656 61 D CB -1.102 39.708 40.800 0.017 0.000 1.050 61 D HN 0.393 nan 8.370 nan 0.000 0.426 62 I N 1.171 121.796 120.570 0.091 0.000 2.598 62 I HA 0.081 4.262 4.170 0.019 0.000 0.284 62 I C 1.307 177.490 176.117 0.109 0.000 1.140 62 I CA 0.318 61.704 61.300 0.145 0.000 1.420 62 I CB 0.337 38.433 38.000 0.160 0.000 1.387 62 I HN 0.146 nan 8.210 nan 0.000 0.553 63 R N 6.177 126.735 120.500 0.097 0.000 2.764 63 R HA 0.544 4.895 4.340 0.019 0.000 0.270 63 R C -2.034 174.282 176.300 0.027 0.000 1.014 63 R CA -0.748 55.383 56.100 0.051 0.000 0.904 63 R CB 2.082 32.384 30.300 0.003 0.000 1.236 63 R HN 0.401 nan 8.270 nan 0.000 0.466 64 F N 0.930 120.761 119.950 -0.198 0.000 2.557 64 F HA 0.471 5.013 4.527 0.026 0.000 0.316 64 F C -1.393 174.329 175.800 -0.131 0.000 1.141 64 F CA -0.973 56.921 58.000 -0.176 0.000 0.922 64 F CB 1.707 40.688 39.000 -0.032 0.000 1.194 64 F HN 0.671 nan 8.300 nan 0.000 0.443 65 H N 7.263 126.071 119.070 -0.437 0.000 2.725 65 H HA 0.290 4.860 4.556 0.023 0.000 0.283 65 H C -1.921 172.969 175.328 -0.730 0.000 1.110 65 H CA -2.054 53.713 56.048 -0.468 0.000 1.289 65 H CB 1.248 30.903 29.762 -0.179 0.000 1.400 65 H HN 0.374 nan 8.280 nan 0.000 0.493 66 P HA -0.132 nan 4.420 nan 0.000 0.222 66 P C 0.201 177.396 177.300 -0.175 0.000 1.147 66 P CA 1.024 63.766 63.100 -0.595 0.000 0.790 66 P CB 0.464 31.974 31.700 -0.317 0.000 0.780 67 K N -0.007 120.313 120.400 -0.133 0.000 3.278 67 K HA 0.166 4.497 4.320 0.019 0.000 0.200 67 K C -0.117 176.452 176.600 -0.051 0.000 1.107 67 K CA -0.259 55.989 56.287 -0.065 0.000 0.923 67 K CB 0.624 33.091 32.500 -0.054 0.000 0.787 67 K HN 0.030 nan 8.250 nan 0.000 0.481 68 E N 1.012 121.196 120.200 -0.027 0.000 2.376 68 E HA 0.199 4.561 4.350 0.019 0.000 0.266 68 E C 0.461 177.053 176.600 -0.014 0.000 1.009 68 E CA 0.582 56.975 56.400 -0.012 0.000 0.902 68 E CB 0.473 30.216 29.700 0.072 0.000 0.972 68 E HN 0.531 nan 8.360 nan 0.000 0.439 69 G N 2.546 111.326 108.800 -0.033 0.000 2.796 69 G HA2 -0.235 3.736 3.960 0.019 0.000 0.571 69 G HA3 -0.235 3.736 3.960 0.019 0.000 0.571 69 G C 0.564 175.453 174.900 -0.019 0.000 1.370 69 G CA -0.212 44.877 45.100 -0.019 0.000 0.856 69 G HN 0.769 nan 8.290 nan 0.000 0.538 70 A N -0.634 122.179 122.820 -0.012 0.000 2.015 70 A HA 0.391 4.722 4.320 0.019 0.000 0.219 70 A C 2.756 180.335 177.584 -0.008 0.000 1.163 70 A CA 2.735 54.765 52.037 -0.011 0.000 0.646 70 A CB -0.583 18.412 19.000 -0.008 0.000 0.806 70 A HN 2.421 nan 8.150 nan 0.000 0.448 71 A N -0.800 122.018 122.820 -0.004 0.000 2.206 71 A HA 0.209 4.541 4.320 0.019 0.000 0.211 71 A C 0.629 178.209 177.584 -0.007 0.000 1.158 71 A CA 0.646 52.681 52.037 -0.002 0.000 0.761 71 A CB -0.469 18.534 19.000 0.005 0.000 0.801 71 A HN 0.568 nan 8.150 nan 0.000 0.473 72 E N 0.095 120.289 120.200 -0.011 0.000 2.210 72 E HA -0.167 4.194 4.350 0.019 0.000 0.201 72 E C -0.804 175.788 176.600 -0.015 0.000 1.339 72 E CA 0.329 56.719 56.400 -0.018 0.000 0.699 72 E CB -0.973 28.714 29.700 -0.022 0.000 1.126 72 E HN 0.621 nan 8.360 nan 0.000 0.355 73 Q N 0.367 120.168 119.800 0.002 0.000 2.222 73 Q HA 0.333 4.684 4.340 0.019 0.000 0.252 73 Q C -2.189 173.837 176.000 0.044 0.000 0.926 73 Q CA -2.202 53.614 55.803 0.022 0.000 0.899 73 Q CB 0.961 29.724 28.738 0.041 0.000 1.250 73 Q HN 0.086 nan 8.270 nan 0.000 0.441 74 P HA 0.255 nan 4.420 nan 0.000 0.283 74 P C -0.657 176.823 177.300 0.301 0.000 1.412 74 P CA -0.173 63.064 63.100 0.229 0.000 0.912 74 P CB 0.403 32.348 31.700 0.407 0.000 1.132 75 I N 5.112 125.806 120.570 0.206 0.000 2.355 75 I HA 0.286 4.468 4.170 0.019 0.000 0.288 75 I C 0.351 176.582 176.117 0.190 0.000 0.999 75 I CA -1.106 60.292 61.300 0.162 0.000 1.163 75 I CB 1.549 39.618 38.000 0.115 0.000 1.316 75 I HN 0.208 nan 8.210 nan 0.000 0.454 76 L N 8.370 129.642 121.223 0.081 0.000 2.312 76 L HA 0.537 4.888 4.340 0.019 0.000 0.281 76 L C -0.291 176.520 176.870 -0.098 0.000 1.070 76 L CA 0.126 54.945 54.840 -0.036 0.000 0.805 76 L CB 0.701 42.541 42.059 -0.365 0.000 1.174 76 L HN 0.553 nan 8.230 nan 0.000 0.434 77 R N 3.790 124.315 120.500 0.041 0.000 2.686 77 R HA 0.934 5.285 4.340 0.019 0.000 0.283 77 R C -1.538 174.922 176.300 0.268 0.000 0.978 77 R CA -0.745 55.457 56.100 0.169 0.000 0.897 77 R CB 2.111 32.449 30.300 0.064 0.000 1.192 77 R HN 0.852 nan 8.270 nan 0.000 0.457 78 A N 2.121 125.136 122.820 0.324 0.000 2.599 78 A HA 0.451 4.782 4.320 0.019 0.000 0.294 78 A C -1.365 176.288 177.584 0.115 0.000 1.055 78 A CA -0.928 51.253 52.037 0.239 0.000 0.683 78 A CB 1.423 20.646 19.000 0.371 0.000 1.278 78 A HN 0.643 nan 8.150 nan 0.000 0.412 79 R N 0.911 121.482 120.500 0.118 0.000 2.265 79 R HA 0.586 4.937 4.340 0.019 0.000 0.314 79 R C -1.101 175.341 176.300 0.237 0.000 1.053 79 R CA -0.166 56.030 56.100 0.159 0.000 0.931 79 R CB 0.636 31.025 30.300 0.149 0.000 1.024 79 R HN 0.572 nan 8.270 nan 0.000 0.457 80 L N 2.671 123.945 121.223 0.086 0.000 2.362 80 L HA 0.493 4.844 4.340 0.019 0.000 0.271 80 L C 0.303 176.942 176.870 -0.385 0.000 1.002 80 L CA -0.976 53.791 54.840 -0.120 0.000 0.818 80 L CB 2.227 44.091 42.059 -0.324 0.000 1.298 80 L HN 0.426 nan 8.230 nan 0.000 0.420 81 R N 1.960 122.039 120.500 -0.701 0.000 2.316 81 R HA 0.113 4.464 4.340 0.019 0.000 0.314 81 R C -0.589 175.456 176.300 -0.424 0.000 1.069 81 R CA -0.544 54.969 56.100 -0.979 0.000 0.959 81 R CB 0.593 30.378 30.300 -0.857 0.000 0.987 81 R HN 0.645 nan 8.270 nan 0.000 0.446 82 D N 2.125 122.355 120.400 -0.284 0.000 2.433 82 D HA -0.010 4.641 4.640 0.019 0.000 0.255 82 D C 0.762 176.999 176.300 -0.105 0.000 1.226 82 D CA -0.595 53.336 54.000 -0.115 0.000 1.015 82 D CB 0.434 41.247 40.800 0.021 0.000 1.091 82 D HN 0.437 nan 8.370 nan 0.000 0.527 83 C N -0.578 118.689 119.300 -0.054 0.000 2.410 83 C HA -0.077 4.394 4.460 0.019 0.000 0.281 83 C C 1.737 176.704 174.990 -0.038 0.000 1.318 83 C CA 0.551 59.543 59.018 -0.043 0.000 1.776 83 C CB -1.385 26.342 27.740 -0.021 0.000 1.942 83 C HN 0.552 nan 8.230 nan 0.000 0.508 84 N N -0.063 118.620 118.700 -0.028 0.000 2.336 84 N HA 0.131 4.882 4.740 0.019 0.000 0.189 84 N C 1.495 176.981 175.510 -0.040 0.000 1.113 84 N CA 1.024 54.062 53.050 -0.020 0.000 0.858 84 N CB 0.141 38.631 38.487 0.005 0.000 0.970 84 N HN 0.618 nan 8.380 nan 0.000 0.471 85 G N 0.803 109.551 108.800 -0.087 0.000 2.159 85 G HA2 -0.281 3.690 3.960 0.019 0.000 0.256 85 G HA3 -0.281 3.690 3.960 0.019 0.000 0.256 85 G C -0.113 174.705 174.900 -0.136 0.000 0.977 85 G CA -0.001 45.029 45.100 -0.118 0.000 0.652 85 G HN 0.406 nan 8.290 nan 0.000 0.531 86 E N -0.791 119.326 120.200 -0.139 0.000 2.277 86 E HA 0.626 4.987 4.350 0.019 0.000 0.274 86 E C -0.326 176.040 176.600 -0.389 0.000 1.022 86 E CA -0.682 55.614 56.400 -0.173 0.000 0.853 86 E CB 0.708 30.312 29.700 -0.160 0.000 1.086 86 E HN 0.184 nan 8.360 nan 0.000 0.397 87 F N 1.831 121.563 119.950 -0.364 0.000 2.425 87 F HA 0.330 4.871 4.527 0.023 0.000 0.331 87 F C 0.458 175.920 175.800 -0.564 0.000 1.085 87 F CA -0.313 57.503 58.000 -0.307 0.000 1.028 87 F CB 1.084 39.978 39.000 -0.175 0.000 1.177 87 F HN 0.343 nan 8.300 nan 0.000 0.487 88 H N 0.481 119.575 119.070 0.040 0.000 2.894 88 H HA 0.155 4.720 4.556 0.016 0.000 0.367 88 H C -1.460 173.857 175.328 -0.018 0.000 1.144 88 H CA -1.046 54.997 56.048 -0.010 0.000 1.180 88 H CB 2.093 31.797 29.762 -0.097 0.000 1.758 88 H HN 0.397 nan 8.280 nan 0.000 0.541 89 D N 1.953 122.424 120.400 0.118 0.000 2.390 89 D HA 0.127 4.778 4.640 0.019 0.000 0.249 89 D C -0.035 176.301 176.300 0.060 0.000 1.144 89 D CA 0.138 54.187 54.000 0.083 0.000 0.880 89 D CB 0.572 41.422 40.800 0.083 0.000 1.182 89 D HN 0.284 nan 8.370 nan 0.000 0.451 90 R N 2.004 122.540 120.500 0.060 0.000 2.867 90 R HA 0.555 4.907 4.340 0.019 0.000 0.268 90 R C -0.962 175.531 176.300 0.322 0.000 1.014 90 R CA -0.813 55.340 56.100 0.088 0.000 0.946 90 R CB 1.381 31.575 30.300 -0.177 0.000 1.208 90 R HN 0.640 nan 8.270 nan 0.000 0.477 91 D N -1.846 118.783 120.400 0.381 0.000 2.661 91 D HA 0.516 5.167 4.640 0.019 0.000 0.228 91 D C -1.358 175.037 176.300 0.159 0.000 1.210 91 D CA -0.802 53.365 54.000 0.279 0.000 0.826 91 D CB 2.061 42.954 40.800 0.155 0.000 1.542 91 D HN 0.213 nan 8.370 nan 0.000 0.447 92 V N 1.253 121.058 119.914 -0.183 0.000 2.777 92 V HA 0.471 4.602 4.120 0.019 0.000 0.306 92 V C -1.543 174.494 176.094 -0.096 0.000 1.112 92 V CA -0.783 61.377 62.300 -0.234 0.000 0.917 92 V CB 1.944 33.326 31.823 -0.736 0.000 1.018 92 V HN 0.797 nan 8.190 nan 0.000 0.426 93 N N 5.508 124.269 118.700 0.101 0.000 2.458 93 N HA 0.286 5.038 4.740 0.019 0.000 0.270 93 N C 0.347 176.039 175.510 0.302 0.000 1.102 93 N CA -0.172 52.980 53.050 0.169 0.000 0.967 93 N CB 1.362 39.940 38.487 0.151 0.000 1.078 93 N HN 0.775 nan 8.380 nan 0.000 0.471 94 L N 2.962 124.369 121.223 0.307 0.000 2.718 94 L HA 0.030 4.381 4.340 0.019 0.000 0.242 94 L C 0.995 178.064 176.870 0.332 0.000 1.203 94 L CA -0.127 54.972 54.840 0.432 0.000 1.011 94 L CB -0.809 41.491 42.059 0.402 0.000 1.250 94 L HN 0.529 nan 8.230 nan 0.000 0.437 95 N N -0.669 118.139 118.700 0.179 0.000 2.449 95 N HA -0.102 4.649 4.740 0.019 0.000 0.191 95 N C 1.380 176.831 175.510 -0.098 0.000 1.161 95 N CA 0.221 53.297 53.050 0.045 0.000 0.863 95 N CB -0.019 38.472 38.487 0.008 0.000 0.980 95 N HN 0.096 nan 8.380 nan 0.000 0.458 96 R N 0.050 120.367 120.500 -0.304 0.000 2.310 96 R HA 0.291 4.643 4.340 0.019 0.000 0.202 96 R C -0.086 176.092 176.300 -0.202 0.000 0.933 96 R CA -0.068 55.709 56.100 -0.537 0.000 1.054 96 R CB -0.018 29.442 30.300 -1.400 0.000 0.985 96 R HN 0.358 nan 8.270 nan 0.000 0.489 97 I N 1.897 122.488 120.570 0.035 0.000 2.359 97 I HA 0.134 4.316 4.170 0.019 0.000 0.294 97 I C 0.087 176.344 176.117 0.232 0.000 0.987 97 I CA -0.428 60.978 61.300 0.177 0.000 1.225 97 I CB 1.436 39.557 38.000 0.201 0.000 1.366 97 I HN -0.261 nan 8.210 nan 0.000 0.466 98 Q N 4.028 123.915 119.800 0.146 0.000 2.387 98 Q HA 0.354 4.705 4.340 0.019 0.000 0.273 98 Q C -0.864 175.219 176.000 0.139 0.000 1.089 98 Q CA -0.959 54.923 55.803 0.131 0.000 0.824 98 Q CB 2.187 30.942 28.738 0.029 0.000 1.367 98 Q HN 0.464 nan 8.270 nan 0.000 0.443 99 N N 0.906 119.689 118.700 0.140 0.000 2.500 99 N HA 0.203 4.954 4.740 0.019 0.000 0.236 99 N C -1.494 174.038 175.510 0.038 0.000 1.022 99 N CA -0.154 52.956 53.050 0.100 0.000 0.935 99 N CB 0.593 39.153 38.487 0.120 0.000 1.147 99 N HN 0.228 nan 8.380 nan 0.000 0.512 100 V N 4.297 124.226 119.914 0.024 0.000 2.318 100 V HA 0.227 4.358 4.120 0.019 0.000 0.271 100 V C 0.617 176.708 176.094 -0.005 0.000 1.030 100 V CA -0.903 61.398 62.300 0.002 0.000 0.844 100 V CB 0.197 32.019 31.823 -0.001 0.000 1.015 100 V HN 0.876 nan 8.190 nan 0.000 0.460 101 N N 4.442 123.131 118.700 -0.019 0.000 2.699 101 N HA -0.224 4.527 4.740 0.019 0.000 0.256 101 N C 1.087 176.582 175.510 -0.024 0.000 0.993 101 N CA 1.748 54.781 53.050 -0.029 0.000 0.759 101 N CB -0.997 37.476 38.487 -0.024 0.000 0.906 101 N HN 1.436 nan 8.380 nan 0.000 0.541 102 G N -0.973 107.813 108.800 -0.023 0.000 2.195 102 G HA2 -0.310 3.661 3.960 0.019 0.000 0.246 102 G HA3 -0.310 3.661 3.960 0.019 0.000 0.246 102 G C 0.070 174.982 174.900 0.021 0.000 0.984 102 G CA 0.409 45.504 45.100 -0.008 0.000 0.633 102 G HN 0.676 nan 8.290 nan 0.000 0.525 103 R N -0.257 120.255 120.500 0.020 0.000 2.562 103 R HA 0.662 5.013 4.340 0.019 0.000 0.298 103 R C 0.060 176.379 176.300 0.032 0.000 0.961 103 R CA -0.898 55.217 56.100 0.025 0.000 0.881 103 R CB 1.527 31.838 30.300 0.019 0.000 1.159 103 R HN 0.166 nan 8.270 nan 0.000 0.450 104 L N 2.770 124.006 121.223 0.021 0.000 2.360 104 L HA 0.384 4.735 4.340 0.019 0.000 0.276 104 L C -0.145 176.744 176.870 0.032 0.000 1.121 104 L CA -0.338 54.508 54.840 0.010 0.000 0.845 104 L CB 1.124 43.145 42.059 -0.062 0.000 1.143 104 L HN 0.308 nan 8.230 nan 0.000 0.452 105 V N 4.744 124.693 119.914 0.058 0.000 2.841 105 V HA 0.448 4.580 4.120 0.019 0.000 0.310 105 V C -1.128 175.047 176.094 0.135 0.000 1.090 105 V CA -0.701 61.648 62.300 0.081 0.000 0.930 105 V CB 2.213 34.062 31.823 0.043 0.000 1.014 105 V HN 0.476 nan 8.190 nan 0.000 0.425 106 F N 5.631 125.579 119.950 -0.002 0.000 2.420 106 F HA 0.659 5.230 4.527 0.072 0.000 0.352 106 F C 0.016 175.784 175.800 -0.053 0.000 1.108 106 F CA 0.074 58.062 58.000 -0.020 0.000 1.162 106 F CB 0.931 39.954 39.000 0.037 0.000 1.118 106 F HN 0.679 nan 8.300 nan 0.000 0.510 107 Q N 0.000 119.509 119.800 -0.486 0.000 2.315 107 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 107 Q CA 0.000 55.410 55.803 -0.655 0.000 1.022 107 Q CB 0.000 28.551 28.738 -0.311 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481